Gaussian 09 GINC-KIMIK2078 CBGUSER 000264835 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 228.16199999999986 0 1 AuxInfo=1/0/N:17,18,15,16,13,14,11,12,9,10,5,6,8,7,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:28O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s3;s4;s1s3;s2s4;s5s8;s6s7;s3;s4;s5;s6;s11;s12;s13s15;s14s16;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15473.inp" -scrdir="/scratch/" chk=000264835.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000264835 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 2 3 3 3 4 4 4 5 5 6 6 7 8 9 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 7 8 5 7 11 6 8 12 9 13 10 14 10 9 19 20 15 21 16 22 17 23 18 24 17 25 18 26 27 28 1.2037 1.2037 1.4234 1.4928 1.414 1.4234 1.4928 1.414 1.3604 1.4607 1.3604 1.4607 1.4484 1.4484 1.0972 1.0972 1.3611 1.0993 1.3611 1.0993 1.357 1.0891 1.357 1.0891 1.4388 1.0868 1.4388 1.0868 1.0911 1.0911 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 5 5 7 6 6 8 3 3 9 4 4 10 1 1 3 2 2 4 5 5 8 6 6 7 3 3 15 4 4 16 5 5 17 6 6 18 11 11 17 12 12 18 13 13 15 14 14 16 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 7 11 11 8 12 12 9 13 13 10 14 14 3 10 10 4 9 9 8 19 19 7 20 20 15 21 21 16 22 22 17 23 23 18 24 24 17 25 25 18 26 26 15 27 27 16 28 28 123.0723 119.6014 117.0012 123.0725 119.6013 117.0011 122.5022 116.0171 121.321 122.5021 116.0172 121.321 115.3432 128.2964 115.8404 115.3432 128.2963 115.8405 130.2114 118.4589 110.9438 130.2112 118.4589 110.9439 121.451 115.1537 123.3875 121.451 115.1538 123.3874 121.2902 116.7077 121.974 121.2901 116.7078 121.974 119.4562 121.2739 119.2652 119.4562 121.2739 119.2651 120.0403 121.6583 118.3012 120.0403 121.6583 118.3013 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 7 7 11 11 5 5 11 11 5 5 7 7 8 8 12 12 6 6 12 12 6 6 8 8 3 3 13 13 3 3 9 9 4 4 14 14 4 4 10 10 1 1 3 3 2 2 4 4 3 3 21 21 4 4 22 22 5 5 23 23 6 6 24 24 11 11 25 25 12 12 26 26 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 5 5 5 5 7 7 7 7 11 11 11 11 6 6 6 6 8 8 8 8 12 12 12 12 9 9 9 9 13 13 13 13 10 10 10 10 14 14 14 14 10 10 10 10 9 9 9 9 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 9 13 9 13 1 10 1 10 15 21 15 21 10 14 10 14 2 9 2 9 16 22 16 22 8 19 8 19 17 23 17 23 7 20 7 20 18 24 18 24 6 20 6 20 5 19 5 19 17 25 17 25 18 26 18 26 15 27 15 27 16 28 16 28 13 27 13 27 14 28 14 28 -28.4848 156.057 158.2645 -17.1937 147.9022 -39.6724 -38.6835 133.7419 10.2049 -170.7777 -163.4491 15.5683 -28.4849 156.0568 158.2644 -17.1939 147.9018 -39.672 -38.6838 133.7424 10.205 -170.7777 -163.449 15.5683 -10.5522 177.2925 164.6694 -7.4859 13.4615 -168.4312 -162.0548 16.0525 -10.5525 177.2923 164.6693 -7.486 13.4616 -168.4311 -162.0547 16.0525 -99.8344 72.7836 88.8965 -98.4855 -99.8341 72.784 88.896 -98.486 1.6357 -179.1672 -177.2991 1.898 1.6356 -179.1672 -177.299 1.8981 -2.2431 177.9197 179.7501 -0.0871 -2.2431 177.9196 179.7501 -0.0871 -5.6141 174.2286 175.1725 -4.9848 -5.6141 174.2285 175.1725 -4.9849 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 160 168 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8256 NPrTT= 43186 LenC2= 7547 LenP2D= 25498. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 1.24D-03 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 160 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00363 0.00829 0.01398 0.01543 0.01633 0.01737 0.01769 0.01821 0.01839 0.01912 0.01927 0.01960 0.02045 0.02078 0.02107 0.02167 0.02185 0.02215 0.02247 0.02263 0.02357 0.02456 0.03319 0.04381 0.04641 0.12426 0.14410 0.14553 0.15969 0.15970 0.15975 0.15987 0.15996 0.15998 0.16035 0.16366 0.17500 0.18582 0.19546 0.21952 0.22059 0.22086 0.22569 0.23327 0.23481 0.23800 0.24396 0.24624 0.30453 0.31127 0.33764 0.33932 0.33993 0.34010 0.34687 0.34698 0.34916 0.34943 0.35181 0.35198 0.35460 0.35471 0.35926 0.37351 0.38899 0.39685 0.40705 0.42047 0.43324 0.43404 0.50146 0.50547 0.50768 0.50928 0.52515 0.53195 0.93931 1.03005 RFO step: Lambda=-3.28303353D-07. 1 2 3 0.00266813 0.00000243 0.00000000 0.00000132 0.00000067 0.00000067 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 2.38532 2.38531 2.64965 2.98843 2.61521 2.64961 2.98839 2.61521 2.68142 2.71728 2.68142 2.71728 2.67072 2.67069 2.06746 2.06746 2.62558 2.06427 2.62558 2.06427 2.63226 2.06754 2.63226 2.06754 2.70668 2.06359 2.70669 2.06359 2.06881 2.06881 2.12470 2.12103 1.97851 2.12459 2.12104 1.97855 2.10123 2.04004 2.14188 2.10120 2.04005 2.14191 1.97155 2.26342 2.03302 1.97149 2.26334 2.03292 2.20675 2.06245 2.01272 2.20676 2.06243 2.01275 2.12263 2.01593 2.14346 2.12263 2.01593 2.14346 2.11332 2.05283 2.11541 2.11331 2.05282 2.11542 2.06554 2.09275 2.12391 2.06554 2.09275 2.12392 2.09050 2.09826 2.09429 2.09050 2.09826 2.09430 -0.54662 2.58703 2.98118 -0.16836 -1.63166 1.67808 1.15263 -1.82082 0.07180 -3.12023 -2.71334 0.37782 -0.54676 2.58685 2.98121 -0.16837 -1.63258 1.67846 1.15156 -1.82060 0.07180 -3.12030 -2.71315 0.37793 -0.55390 2.64431 2.59612 -0.48886 0.14130 -3.06082 -3.00844 0.07262 -0.55404 2.64402 2.59602 -0.48911 0.14133 -3.06080 -3.00845 0.07261 3.00914 -0.18753 -0.33405 2.75247 3.01035 -0.18645 -0.33439 2.75200 0.05771 -3.13069 -3.02972 0.06506 0.05770 -3.13072 -3.02965 0.06511 -0.01846 3.10551 -3.09735 0.02662 -0.01851 3.10551 -3.09738 0.02663 -0.08244 3.07673 3.10684 -0.01717 -0.08240 3.07673 3.10689 -0.01716 -0.00017 -0.00017 0.00006 0.00003 0.00005 0.00007 0.00004 0.00005 0.00009 0.00001 0.00009 0.00001 -0.00002 0.00001 -0.00001 -0.00001 -0.00006 0.00000 -0.00006 0.00000 -0.00003 0.00000 -0.00003 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00006 -0.00005 -0.00001 0.00007 -0.00005 -0.00001 0.00002 -0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00004 0.00002 -0.00007 0.00005 0.00002 -0.00007 -0.00005 0.00000 0.00005 -0.00004 0.00000 0.00005 0.00002 -0.00001 -0.00002 0.00002 -0.00001 -0.00002 0.00003 -0.00003 0.00000 0.00003 -0.00003 0.00000 0.00002 0.00000 -0.00003 0.00003 0.00000 -0.00003 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00001 0.00003 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00003 -0.00002 -0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00003 0.00002 -0.00001 -0.00003 -0.00001 -0.00002 0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00024 -0.00024 -0.00012 -0.00019 0.00014 -0.00009 -0.00017 0.00015 0.00021 0.00006 0.00022 0.00006 -0.00002 0.00001 -0.00002 -0.00002 -0.00009 0.00000 -0.00010 0.00000 -0.00007 0.00000 -0.00007 0.00000 0.00005 0.00001 0.00005 0.00001 -0.00001 -0.00001 0.00037 -0.00010 0.00000 0.00045 -0.00012 -0.00002 -0.00020 0.00009 0.00011 -0.00017 0.00009 0.00008 0.00036 0.00032 -0.00079 0.00042 0.00035 -0.00071 -0.00056 -0.00001 0.00060 -0.00057 -0.00002 0.00062 0.00001 -0.00006 0.00005 0.00003 -0.00006 0.00004 0.00005 -0.00018 0.00013 0.00006 -0.00018 0.00013 0.00011 0.00002 -0.00011 0.00011 0.00002 -0.00011 -0.00011 0.00016 -0.00005 -0.00012 0.00016 -0.00004 0.00113 0.00097 0.00027 0.00011 0.00069 0.00124 0.00145 0.00201 0.00034 0.00037 -0.00053 -0.00050 0.00125 0.00110 0.00028 0.00013 0.00128 0.00095 0.00215 0.00182 0.00032 0.00038 -0.00068 -0.00061 -0.00013 -0.00081 0.00004 -0.00064 -0.00034 -0.00021 -0.00051 -0.00038 -0.00004 -0.00067 0.00013 -0.00050 -0.00035 -0.00021 -0.00051 -0.00038 -0.00106 -0.00046 -0.00175 -0.00115 -0.00187 -0.00123 -0.00150 -0.00086 -0.00054 -0.00024 -0.00057 -0.00026 -0.00051 -0.00021 -0.00058 -0.00028 0.00015 0.00008 0.00002 -0.00005 0.00016 0.00008 0.00003 -0.00005 0.00030 0.00036 -0.00002 0.00005 0.00027 0.00035 -0.00004 0.00004 -0.00009 -0.00010 0.00014 0.00048 -0.00005 0.00014 0.00048 -0.00006 0.00005 -0.00010 0.00005 -0.00010 0.00002 0.00003 -0.00003 -0.00003 -0.00001 0.00002 -0.00001 0.00002 0.00002 0.00000 0.00002 0.00000 -0.00004 0.00000 -0.00004 0.00000 -0.00001 -0.00001 -0.00012 -0.00003 0.00013 -0.00010 -0.00002 0.00011 -0.00020 -0.00001 0.00020 -0.00019 -0.00001 0.00020 -0.00008 0.00020 -0.00016 -0.00009 0.00023 -0.00015 -0.00040 0.00025 0.00016 -0.00040 0.00027 0.00013 0.00000 0.00006 -0.00008 0.00000 0.00007 -0.00007 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00002 0.00005 -0.00006 0.00001 0.00005 -0.00006 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00040 -0.00020 -0.00037 -0.00016 0.00065 0.00088 0.00059 0.00082 0.00025 0.00006 0.00033 0.00014 -0.00040 -0.00014 -0.00040 -0.00015 0.00080 0.00082 0.00078 0.00080 0.00026 0.00010 0.00030 0.00013 0.00006 -0.00022 -0.00016 -0.00044 0.00006 0.00006 0.00027 0.00027 0.00010 -0.00012 -0.00017 -0.00039 0.00002 0.00003 0.00028 0.00029 0.00036 0.00058 0.00005 0.00026 0.00019 0.00047 0.00012 0.00039 -0.00022 -0.00006 -0.00002 0.00014 -0.00024 -0.00006 -0.00007 0.00012 -0.00004 -0.00005 -0.00004 -0.00005 0.00000 -0.00005 -0.00002 -0.00006 0.00011 0.00012 -0.00006 -0.00004 0.00011 0.00015 -0.00008 -0.00004 -0.00033 -0.00033 0.00002 0.00029 0.00008 0.00005 0.00031 0.00009 0.00026 -0.00004 0.00027 -0.00003 0.00001 0.00004 -0.00005 -0.00005 -0.00010 0.00002 -0.00010 0.00002 -0.00005 0.00000 -0.00004 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00002 -0.00002 0.00025 -0.00013 0.00013 0.00035 -0.00014 0.00009 -0.00039 0.00008 0.00031 -0.00036 0.00008 0.00028 0.00028 0.00051 -0.00095 0.00032 0.00058 -0.00086 -0.00096 0.00024 0.00076 -0.00097 0.00025 0.00075 0.00002 0.00000 -0.00003 0.00003 0.00000 -0.00003 0.00006 -0.00017 0.00012 0.00006 -0.00017 0.00011 0.00012 0.00007 -0.00017 0.00012 0.00007 -0.00017 -0.00011 0.00017 -0.00006 -0.00011 0.00017 -0.00006 0.00073 0.00077 -0.00009 -0.00005 0.00134 0.00212 0.00204 0.00282 0.00058 0.00042 -0.00020 -0.00037 0.00086 0.00096 -0.00012 -0.00002 0.00208 0.00177 0.00293 0.00262 0.00058 0.00048 -0.00038 -0.00048 -0.00007 -0.00103 -0.00012 -0.00107 -0.00028 -0.00015 -0.00024 -0.00011 0.00006 -0.00079 -0.00004 -0.00089 -0.00033 -0.00018 -0.00023 -0.00008 -0.00070 0.00012 -0.00170 -0.00088 -0.00168 -0.00076 -0.00139 -0.00047 -0.00076 -0.00029 -0.00058 -0.00012 -0.00076 -0.00027 -0.00065 -0.00016 0.00011 0.00003 -0.00001 -0.00010 0.00016 0.00003 0.00001 -0.00011 0.00040 0.00049 -0.00007 0.00001 0.00038 0.00050 -0.00012 0.00000 2.38498 2.38498 2.64966 2.98872 2.61530 2.64965 2.98870 2.61530 2.68168 2.71725 2.68168 2.71725 2.67073 2.67073 2.06741 2.06741 2.62548 2.06429 2.62547 2.06429 2.63222 2.06754 2.63222 2.06754 2.70669 2.06360 2.70669 2.06360 2.06879 2.06879 2.12495 2.12089 1.97864 2.12494 2.12090 1.97865 2.10084 2.04013 2.14219 2.10084 2.04013 2.14219 1.97183 2.26393 2.03207 1.97181 2.26392 2.03206 2.20579 2.06269 2.01349 2.20579 2.06268 2.01350 2.12265 2.01594 2.14342 2.12265 2.01594 2.14343 2.11338 2.05266 2.11553 2.11338 2.05265 2.11554 2.06566 2.09282 2.12374 2.06566 2.09282 2.12374 2.09039 2.09842 2.09423 2.09039 2.09843 2.09423 -0.54589 2.58780 2.98109 -0.16841 -1.63032 1.68020 1.15467 -1.81800 0.07238 -3.11980 -2.71354 0.37746 -0.54590 2.58781 2.98109 -0.16839 -1.63050 1.68023 1.15448 -1.81797 0.07238 -3.11982 -2.71353 0.37746 -0.55397 2.64327 2.59600 -0.48994 0.14101 -3.06097 -3.00869 0.07251 -0.55398 2.64323 2.59597 -0.49000 0.14100 -3.06098 -3.00868 0.07252 3.00844 -0.18741 -0.33575 2.75159 3.00867 -0.18721 -0.33578 2.75153 0.05696 -3.13098 -3.03031 0.06494 0.05694 -3.13099 -3.03030 0.06495 -0.01835 3.10554 -3.09737 0.02652 -0.01835 3.10554 -3.09737 0.02652 -0.08204 3.07722 3.10677 -0.01716 -0.08202 3.07723 3.10677 -0.01716 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000175 0.000032 0.007689 0.002669 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.347936e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 2 3 3 3 4 4 4 5 5 6 6 7 8 9 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 7 8 5 7 11 6 8 12 9 13 10 14 10 9 19 20 15 21 16 22 17 23 18 24 17 25 18 26 27 28 1.2623 1.2623 1.4021 1.5814 1.3839 1.4021 1.5814 1.3839 1.4189 1.4379 1.4189 1.4379 1.4133 1.4133 1.0941 1.0941 1.3894 1.0924 1.3894 1.0924 1.3929 1.0941 1.3929 1.0941 1.4323 1.092 1.4323 1.092 1.0948 1.0948 -DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 5 5 7 6 6 8 3 3 9 4 4 10 1 1 3 2 2 4 5 5 8 6 6 7 3 3 15 4 4 16 5 5 17 6 6 18 11 11 17 12 12 18 13 13 15 14 14 16 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 7 11 11 8 12 12 9 13 13 10 14 14 3 10 10 4 9 9 8 19 19 7 20 20 15 21 21 16 22 22 17 23 23 18 24 24 17 25 25 18 26 26 15 27 27 16 28 28 121.7363 121.5259 113.3604 121.7301 121.5265 113.3628 120.3919 116.8859 122.7206 120.3898 116.8862 122.7223 112.9614 129.6843 116.4834 112.9581 129.6797 116.4778 126.4375 118.1698 115.3206 126.438 118.1684 115.322 121.618 115.5044 122.811 121.6175 115.5045 122.8111 121.0842 117.6185 121.2042 121.0838 117.6181 121.2049 118.3466 119.906 121.6911 118.3466 119.9057 121.6914 119.7768 120.2213 119.9942 119.7767 120.2213 119.9943 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 7 7 11 11 5 5 11 11 5 5 7 7 8 8 12 12 6 6 12 12 6 6 8 8 3 3 13 13 3 3 9 9 4 4 14 14 4 4 10 10 1 1 3 3 2 2 4 4 3 3 21 21 4 4 22 22 5 5 23 23 6 6 24 24 11 11 25 25 12 12 26 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 5 5 5 5 7 7 7 7 11 11 11 11 6 6 6 6 8 8 8 8 12 12 12 12 9 9 9 9 13 13 13 13 10 10 10 10 14 14 14 14 10 10 10 10 9 9 9 9 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 9 13 9 13 1 10 1 10 15 21 15 21 10 14 10 14 2 9 2 9 16 22 16 22 8 19 8 19 17 23 17 23 7 20 7 20 18 24 18 24 6 20 6 20 5 19 5 19 17 25 17 25 18 26 18 26 15 27 15 27 16 28 16 28 13 27 13 27 14 28 14 -31.3188 148.2259 170.8089 -9.6464 -93.4873 96.1466 66.0409 -104.3251 4.1136 -178.7757 -155.463 21.6477 -31.3268 148.2156 170.8105 -9.6471 -93.5399 96.1684 65.9793 -104.3124 4.1136 -178.78 -155.4523 21.6541 -31.7359 151.5075 148.7467 -28.0098 8.0956 -175.3721 -172.3712 4.1611 -31.7443 151.4911 148.7408 -28.0238 8.0976 -175.3708 -172.3716 4.16 172.4109 -10.7444 -19.1396 157.7051 172.4803 -10.6828 -19.1592 157.6777 3.3066 -179.3753 -173.5904 3.7277 3.306 -179.3769 -173.5864 3.7307 -1.0577 177.9327 -177.4652 1.5252 -1.0603 177.9324 -177.4671 1.5256 -4.7234 176.2839 178.0088 -0.9839 -4.7214 176.2835 178.0117 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228.16199999999986 AuxInfo=1/0/N:17,18,15,16,13,14,11,12,9,10,5,6,8,7,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:28O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s3;s4;s1s3;s2s4;s5s8;s6s7;s3;s4;s5;s6;s11;s12;s13s15;s14s16;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.325073 0.000000 2.283807 3.861431 0.000000 3.861430 2.283808 3.664889 0.000000 3.544015 3.427566 1.423430 3.419835 0.000000 3.427566 3.544015 3.419836 1.423429 3.484971 0.000000 1.203718 3.813231 1.492822 3.069106 2.563943 2.548078 0.000000 3.813237 1.203718 3.069111 1.492823 2.548080 2.563945 3.030193 0.000000 4.026225 2.389115 2.440836 2.492262 1.360359 3.023859 3.028749 1.448428 0.000000 2.389115 4.026223 2.492259 2.440834 3.023856 1.360360 1.448427 3.028751 3.123639 0.000000 2.766536 5.063099 1.414032 5.065456 2.452369 4.737595 2.478859 4.406974 3.686098 3.634464 0.000000 5.063097 2.766537 5.065456 1.414033 4.737596 2.452368 4.406968 2.478858 3.634468 3.686097 6.461082 0.000000 4.728498 4.631980 2.446227 4.765295 1.460745 4.775668 3.818024 3.843818 2.459736 4.267055 2.789877 6.020060 0.000000 4.631980 4.728500 4.765296 2.446228 4.775669 1.460745 3.843817 3.818026 4.267059 2.459738 6.020058 2.789878 5.933144 0.000000 4.126217 5.834185 2.420834 5.998680 2.836386 5.734039 3.732181 5.183034 4.168048 4.718020 1.361082 7.385803 2.422088 6.972663 0.000000 5.834183 4.126218 5.998680 2.420835 5.734039 2.836384 5.183029 3.732180 4.718025 4.168048 7.385802 1.361082 6.972665 2.422089 8.335041 0.000000 4.955591 5.664092 2.807030 5.864688 2.456483 5.731576 4.263648 4.953407 3.675835 4.961124 2.418422 7.187385 1.357012 6.908523 1.438808 8.138270 0.000000 5.664091 4.955593 5.864689 2.807031 5.731577 2.456483 4.953405 4.263649 4.961129 3.675837 7.187384 2.418423 6.908525 1.357013 8.138269 1.438809 7.991605 0.000000 5.121757 2.839010 3.420130 3.077024 2.115882 3.727439 4.099891 2.106642 1.097204 4.034639 4.551999 3.938964 2.661544 4.760585 4.789809 4.963466 3.993621 5.289530 0.000000 2.839009 5.121756 3.077020 3.420128 3.727435 2.115883 2.106643 4.099893 4.034638 1.097204 3.938956 4.551999 4.760578 2.661545 4.963458 4.789809 5.289522 3.993623 4.878661 0.000000 2.407530 5.566860 2.128208 5.516896 3.410587 5.095186 2.599620 5.001050 4.526313 3.879442 1.099269 6.880732 3.887564 6.338330 2.169710 7.758017 3.443420 7.520523 5.479470 4.066703 0.000000 5.566859 2.407532 5.516898 2.128210 5.095187 3.410586 5.001045 2.599619 3.879446 4.526313 6.880734 1.099269 6.338333 3.887566 7.758020 2.169710 7.520525 3.443421 4.066710 5.479471 7.319271 0.000000 5.665997 4.890482 3.413201 5.038867 2.179438 5.166094 4.673362 4.120538 2.680611 4.895740 3.877687 6.151613 1.089104 6.193349 3.427842 7.062762 2.143095 7.048214 2.419281 5.402218 4.974539 6.419278 0.000000 4.890482 5.665998 5.038868 3.413200 5.166094 2.179438 4.120539 4.673363 4.895743 2.680613 6.151610 3.877686 6.193348 1.089103 7.062759 3.427842 7.048211 2.143095 5.402223 2.419283 6.419274 4.974539 6.484656 0.000000 4.810109 6.816923 3.413340 7.044656 3.919936 6.739311 4.603750 6.226886 5.242197 5.649767 2.137665 8.435035 3.393835 7.957594 1.086833 9.380924 2.186380 9.153982 5.841669 5.795806 2.530423 8.797205 4.316065 7.986485 0.000000 6.816920 4.810110 7.044656 3.413341 6.739313 3.919935 6.226880 4.603749 5.649772 5.242196 8.435034 2.137665 7.957597 3.393836 9.380924 1.086833 9.153983 2.186379 5.795815 5.841669 8.797202 2.530423 7.986489 4.316064 10.430509 0.000000 6.017558 6.600307 3.895358 6.855998 3.459052 6.728701 5.341235 5.918406 4.580059 5.986333 3.389073 8.145541 2.141539 7.844281 2.179272 9.080319 1.091093 8.917736 4.714570 6.248583 4.331807 8.455526 2.506399 7.937369 2.488820 10.081432 0.000000 6.600304 6.017559 6.855998 3.895357 6.728701 3.459051 5.918403 5.341234 5.986337 4.580059 8.145539 3.389073 7.844282 2.141538 9.080317 2.179273 8.917734 1.091092 6.248590 4.714571 8.455521 4.331808 7.937371 2.506397 10.081429 2.488820 9.812292 0.000000 0.9228771 0.2973469 0.2723847 -10.03132 -9.97078 -9.97078 -9.95508 -9.95508 -9.92278 -9.92278 -9.91933 -9.91933 -9.91315 -9.91315 -9.90482 -9.90482 -1.01565 -1.01374 -0.90018 -0.89563 -0.75946 -0.75885 -0.74731 -0.73767 -0.68302 -0.66480 -0.63009 -0.59149 -0.58698 -0.58475 -0.56361 -0.51639 -0.49898 -0.47256 -0.46638 -0.46253 -0.43871 -0.43864 -0.42363 -0.42343 -0.41063 -0.40624 -0.39838 -0.38460 -0.38286 -0.37872 -0.35541 -0.35297 -0.34295 -0.33751 -0.33084 -0.32983 -0.28314 -0.27377 -0.27246 -0.26869 -0.24462 -0.23664 -0.18279 -0.16753 -0.10537 -0.07269 -0.06311 -0.04903 -0.02796 -0.02793 0.06183 0.06472 0.08719 0.08808 0.09868 0.10646 0.11344 0.11701 0.12309 0.12407 0.13041 0.14778 0.15153 0.15479 0.17755 0.18429 0.18654 0.19759 0.20583 0.21385 0.23011 0.23049 0.23394 0.23633 0.24533 0.25277 0.25877 0.27700 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8.358378 2.510970 8.150461 2.553404 9.069961 0.000000 0.6940351 0.3460715 0.3264251 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 195 195 196 196 196 MxSgAt= 28 MxSgA2= 28. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8256 NPrTT= 43186 LenC2= 7646 LenP2D= 25908. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 1.17D-03 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 195 195 195 195 195 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -797.944781430772 -798.036646354878 -0.091864924106 -798.127106511756 -0.090460156878 -797.533031991539 0.594074520217 -798.288261014264 -0.755229022724 -798.317970586985 -0.029709572721 -798.323091688464 -0.005121101479 -798.323362067842 -0.000270379378 -798.323459127629 -0.000097059788 -798.323463926653 -0.000004799024 -798.323506001486 -0.000042074833 -798.323506535925 -0.000000534438 -798.323506320864 0.000000215061 -798.323506844285 -0.000000523422 -798.323506863547 -0.000000019262 -798.323506864910 -0.000000001364 -798.323506865323 -0.000000000413 -798.323506865360 -0.000000000037 -798.323506865363 -0.000000000003 -798.323506865 19 7.953415861366e+02 -4.330604621667e+03 1.501901820098e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216256. IVT= 141006 IEndB= 141006 NGot= 402653184 MDV= 200497129 LenX= 200497129 LenY= 200456688 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.83293430e-07 -3.67317192e-05 1.74691673e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.002078702 -0.050137873 -0.061743513 -0.002079349 0.050140882 -0.061741547 0.009220142 -0.004551295 0.005016871 -0.009221232 0.004552646 0.005016369 0.011434986 -0.005062644 0.002916793 -0.011433745 0.005061124 0.002917762 0.022170389 0.055631360 0.039947460 -0.022168587 -0.055634739 0.039945519 0.000572677 0.011504910 0.014408753 -0.000574528 -0.011504874 0.014408777 -0.012280898 -0.007201850 -0.013650659 0.012281253 0.007202846 -0.013650433 -0.016112238 0.005325735 0.003615922 0.016111229 -0.005324281 0.003614543 0.010905757 0.002137604 0.001059080 -0.010906097 -0.002138128 0.001059391 0.014889014 -0.003753000 0.003097236 -0.014887163 0.003752695 0.003097092 0.003601238 0.000044544 0.000728909 -0.003601072 -0.000044329 0.000728609 -0.002114707 0.003528720 0.002922364 0.002114839 -0.003529216 0.002922374 0.000126534 0.003967319 0.001137379 -0.000126319 -0.003968038 0.001137783 0.001984698 -0.004618771 -0.001664456 -0.001984779 0.004618911 -0.001664334 0.000700082 0.002542790 0.002207864 -0.000700825 -0.002543049 0.002208094 0.061743513 0.017798249 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -798.363989597149 -798.364102246104 -0.000112648955 -798.364098217765 0.000004028339 -798.364103033621 -0.000004815855 -798.363958330891 0.000144702730 -798.363958132911 0.000000197980 -798.363958719809 -0.000000586898 -798.363958820482 -0.000000100673 -798.363958967942 -0.000000147460 -798.363958971155 -0.000000003213 -798.363958971320 -0.000000000165 -798.363958971389 -0.000000000069 -798.363958971405 -0.000000000016 -798.363958971 13 7.945500902969e+02 -4.343890400817e+03 1.509079397785e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216256. IVT= 141006 IEndB= 141006 NGot= 402653184 MDV= 200497129 LenX= 200497129 LenY= 200456688 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.744795 -18.744793 -14.075970 -14.075969 -10.005743 -10.005742 -9.981427 -9.981421 -9.971990 -9.971989 -9.943442 -9.943438 -9.934271 -9.934265 -9.932952 -9.932947 -9.900489 -9.900479 -0.959014 -0.954401 -0.904889 -0.900749 -0.763540 -0.762553 -0.747055 -0.746715 -0.676788 -0.669346 -0.619806 -0.603366 -0.601729 -0.583593 -0.557050 -0.515915 -0.492853 -0.475721 -0.470387 -0.466337 -0.447044 -0.440547 -0.426016 -0.421377 -0.417474 -0.387876 -0.385308 -0.380573 -0.365654 -0.357909 -0.355522 -0.351683 -0.345147 -0.339731 -0.330907 -0.324725 -0.289769 -0.281050 -0.277216 -0.269158 -0.223349 -0.215774 -0.181576 -0.180799 -0.103644 -0.091955 -0.072186 -0.069514 -0.004329 0.000988 0.038947 0.051505 0.068117 0.080600 0.100932 0.101248 0.104882 0.108605 0.117980 0.119009 0.120547 0.128961 0.142531 0.151712 0.167513 0.171179 0.177329 0.185654 0.195969 0.199014 0.210043 0.210890 0.230465 0.235496 0.240776 0.242456 0.258192 0.272860 0.282491 0.295924 0.297723 0.298136 0.311346 0.314079 0.320203 0.325941 0.330456 0.339852 0.344449 0.352010 0.352872 0.364124 0.367138 0.367678 0.371279 0.383470 0.393047 0.397580 0.416221 0.420851 0.426923 0.434738 0.435019 0.444472 0.450183 0.456281 0.463498 0.479441 0.507970 0.510787 0.526934 0.529550 0.533018 0.542274 0.560118 0.574352 0.581531 0.600377 0.602339 0.603727 0.613848 0.636979 0.647927 0.669070 0.669154 0.753292 0.762359 0.777721 0.791073 0.796953 0.811657 0.825195 0.842181 0.866345 0.873249 0.888099 0.889644 0.891250 0.907348 0.927611 0.930482 0.955715 0.970005 0.972980 0.999795 1.013978 1.029778 1.056205 1.070869 1.109298 1.127879 1.142476 1.165975 1.175344 1.245325 1.262512 1.314592 1.325660 1.386725 1.407210 1.437364 1.445913 1.712557 1.720505 22.251238 22.371614 22.434808 22.436116 22.475793 22.491496 22.540485 22.545575 22.615022 22.618584 22.696443 22.701623 22.717673 22.727268 31.479409 31.485700 41.559511 41.562057 29.116891 29.116895 22.045055 22.045176 15.957266 15.957402 15.955816 15.956287 15.955291 15.955360 15.955693 15.956015 15.953786 15.954414 15.955190 15.955407 15.953297 15.954039 2.324199 2.438806 2.168526 2.093879 1.615875 1.696905 1.677617 1.660844 1.732448 1.689366 1.669060 1.572171 1.585726 1.615086 1.524509 1.358198 1.508508 1.325698 1.471927 1.461709 1.381457 1.302399 1.254617 1.315155 1.351856 1.353347 1.340689 1.575154 1.977806 1.746261 1.484798 1.395928 1.641345 1.530121 1.627548 1.732418 1.355306 1.418152 1.213409 1.348302 2.311557 2.408826 1.595265 1.722993 1.727149 1.768486 1.669202 1.552014 1.811777 1.968048 1.915651 1.911037 1.851909 1.436737 1.445779 1.451895 1.517894 1.416269 1.352383 1.237626 1.310262 1.753156 1.468211 1.463368 1.612817 1.244686 1.210942 1.517194 1.251988 1.333396 1.339346 1.497406 1.230428 1.287572 1.733736 1.593282 1.321250 1.349431 2.095603 1.774259 1.586269 1.661259 1.652332 1.831012 1.828270 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13254 0.85914 0.97738 0.86255 1.18628 1.08971 1.09197 0.32539 0.35437 0.32005 1.13254 0.85914 0.97737 0.86256 1.18622 1.08966 1.09209 0.32537 0.35431 0.32020 1.15935 0.83083 0.83769 0.75550 1.06085 0.97413 1.00280 0.33996 0.08170 0.22557 1.15935 0.83083 0.83769 0.75548 1.06086 0.97415 1.00278 0.33999 0.08168 0.22559 1.17444 0.81396 0.77527 0.32201 0.89992 0.82046 0.83434 -0.02758 -0.18197 0.08776 1.17444 0.81396 0.77527 0.32202 0.89993 0.82048 0.83432 -0.02760 -0.18194 0.08775 1.17463 0.81389 0.79108 0.29496 0.91242 0.76405 0.77889 0.06674 0.16393 0.12145 1.17463 0.81389 0.79109 0.29496 0.91243 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0.24266 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O N N C C C C C C C C C C C C C C H H H H H H H H H H -0.199376 -0.199475 -0.268387 -0.268398 0.481387 0.481369 0.117963 0.118134 -0.468334 -0.468314 -0.182661 -0.182692 -0.334423 -0.334422 -0.203209 -0.203209 -0.192971 -0.192975 0.252726 0.252721 0.264345 0.264365 0.250144 0.250147 0.239412 0.239414 0.243359 0.243361 0.00000 4.81463771e-06 -1.64485378e-04 -2.89591152e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 -0.0004 -7.3607 7.3607 -88.9746 -98.0919 -119.3195 13.1295 -0.0012 -0.0009 13.1541 4.0368 -17.1908 13.1295 -0.0012 -0.0009 -0.0022 -0.0140 -192.0119 0.0106 -0.0096 -115.8761 -0.0088 -0.0002 -70.4970 36.1009 -2872.0625 -1107.0499 -1185.0827 78.5104 -0.0112 40.7657 -0.0149 -0.0453 0.0239 -646.4862 -700.8818 -422.1632 -0.0131 0.0099 51.9722 0 -798.363959 9.865E-9 5.895E-5 9.7797442,3.0012297,-12.7809739,9.761434,-0.0008911,-0.0006836 C01 [X(C14H10N2O2)] 0.0000048 -0.0001645 -2.8959115 @ -0.000118018 0.000045330 -0.000124401 0.000124137 -0.000089487 -0.000072717 -0.000058164 -0.000048622 0.000054934 0.000052025 0.000018304 0.000078931 0.000048826 0.000009336 -0.000075464 -0.000054116 -0.000027779 -0.000096932 0.000117338 -0.000029833 0.000178287 -0.000149580 0.000149244 0.000068813 -0.000050787 0.000075139 0.000089560 0.000083138 -0.000100339 0.000071978 0.000046300 0.000048609 -0.000093664 -0.000049569 -0.000040877 -0.000090941 0.000008690 -0.000037273 -0.000053396 -0.000005435 0.000034990 -0.000051746 -0.000040532 -0.000041158 0.000075961 0.000045294 0.000036652 0.000075156 0.000010275 0.000038390 -0.000007291 -0.000014178 -0.000034022 -0.000004567 0.000024688 -0.000018287 -0.000006256 -0.000020739 0.000014407 -0.000009182 0.000002455 -0.000004259 -0.000003630 -0.000002176 0.000002403 -0.000003894 -0.000009226 -0.000003135 0.000013582 0.000008727 0.000003179 0.000012257 0.000008163 0.000013289 -0.000005808 -0.000007212 -0.000014152 -0.000006978 -0.000005244 -0.000008733 -0.000005789 0.000004917 0.000008683 -0.000006803 228.16199999999986 AuxInfo=1/0/N:17,18,15,16,13,14,11,12,9,10,5,6,8,7,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:28O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s3;s4;s1s3;s2s4;s5s8;s6s7;s3;s4;s5;s6;s11;s12;s13s15;s14s16;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000264835 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C14H10N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 228.16199999999986 0 1 AuxInfo=1/0/N:17,18,15,16,13,14,11,12,9,10,5,6,8,7,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:28O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s3;s4;s1s3;s2s4;s5s8;s6s7;s3;s4;s5;s6;s11;s12;s13s15;s14s16;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20666.inp" -scrdir="/scratch/" chk=000264835-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000264835 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000177 0.000058 0.002986 0.001180 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -3.488809e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1241.8969316206 200 472 200 62 62 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228.16199999999986 AuxInfo=1/0/N:17,18,15,16,13,14,11,12,9,10,5,6,8,7,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:28O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s3;s4;s1s3;s2s4;s5s8;s6s7;s3;s4;s5;s6;s11;s12;s13s15;s14s16;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.964790 0.000000 2.377305 4.255812 0.000000 4.255540 2.377242 2.951517 0.000000 3.293207 3.717731 1.402133 3.003703 0.000000 3.717729 3.293431 3.003807 1.402112 3.623903 0.000000 1.262254 4.102086 1.581410 3.037062 2.607591 2.528433 0.000000 4.101399 1.262255 3.037061 1.581389 2.528413 2.607475 3.131449 0.000000 3.793371 2.422529 2.447948 2.547746 1.418945 3.470249 3.034415 1.413269 0.000000 2.422590 3.793875 2.547854 2.447906 3.470290 1.418946 1.413285 3.034247 3.538382 0.000000 2.939988 5.604119 1.383912 4.033567 2.431136 3.900223 2.480249 4.366407 3.718392 3.410175 0.000000 5.603897 2.939463 4.033562 1.383911 3.900078 2.431124 4.366400 2.480264 3.410005 3.718366 4.937889 0.000000 4.293156 4.900779 2.420140 4.261893 1.437924 4.955590 3.834738 3.784556 2.507351 4.820966 2.785602 4.910169 0.000000 4.900957 4.293204 4.262043 2.420126 4.955608 1.437924 3.784572 3.834611 4.820904 2.507372 4.910402 2.785601 6.206921 0.000000 4.076042 6.426704 2.421096 4.985314 2.846766 5.105425 3.759886 5.173029 4.259971 4.751818 1.389396 5.693485 2.444059 6.095561 0.000000 6.426661 4.075534 4.985369 2.421089 5.105329 2.846756 5.173024 3.759854 4.751666 4.259965 5.693577 1.389395 6.095384 2.444061 6.503824 0.000000 4.623098 6.123986 2.797073 5.092919 2.464977 5.562170 4.287940 4.932248 3.771136 5.336787 2.423159 5.702924 1.392934 6.688229 1.432311 6.714351 0.000000 6.124106 4.622858 5.093032 2.797064 5.562138 2.464971 4.932248 4.287853 5.336679 3.771146 5.703107 2.423163 6.688148 1.392932 6.714461 1.432317 7.187688 0.000000 4.511457 2.693367 3.382051 3.501465 2.162426 4.496744 3.952595 2.125286 1.094052 4.533596 4.573930 4.196098 2.773480 5.828583 4.913971 5.577476 4.154206 6.277335 0.000000 2.693556 4.511851 3.501635 3.381957 4.496783 2.162412 2.125316 3.952257 4.533496 1.094052 4.196444 4.573872 5.828687 2.773539 5.577809 4.913969 6.277559 4.154251 5.470350 0.000000 2.906013 6.157162 2.100077 4.415368 3.383989 3.930427 2.564342 4.970535 4.543341 3.291565 1.092366 5.350693 3.874480 4.737294 2.183691 5.899103 3.437301 5.647007 5.467238 3.849743 0.000000 6.156821 2.905213 4.415333 2.100079 3.930243 3.383976 4.970533 2.564408 3.291355 4.543305 5.350651 1.092367 4.736997 3.874477 5.898960 2.183693 5.646762 3.437305 3.849279 5.467147 5.936257 0.000000 5.136987 5.005349 3.401872 4.788329 2.173317 5.677880 4.707518 4.058484 2.722512 5.642135 3.879370 5.292822 1.094095 6.939947 3.446813 6.557459 2.171738 7.313696 2.565138 6.663132 4.967469 4.902072 0.000000 5.005672 5.137153 4.788508 3.401852 5.677934 2.173313 4.058494 4.707359 5.642092 2.722539 5.293118 3.879369 6.940007 1.094095 6.557716 3.446822 7.313851 2.171744 6.663083 2.565248 4.902450 4.967465 7.748482 0.000000 4.809608 7.482093 3.404128 5.911240 3.937871 5.916053 4.599814 6.223286 5.348974 5.540289 2.153093 6.552767 3.442148 6.768600 1.092004 7.232457 2.210735 7.364887 5.997805 6.271644 2.526655 6.796243 4.365578 7.136060 0.000000 7.482048 4.808937 5.911292 3.404121 5.915944 3.937862 6.223281 4.599797 5.540117 5.348969 6.552855 2.153089 6.768391 3.442152 7.232444 1.092004 7.364751 2.210743 6.271241 5.997807 6.796386 2.526653 7.135754 4.365592 7.915685 0.000000 5.625850 7.031241 3.891440 6.089328 3.457782 6.624408 5.367942 5.879966 4.661642 6.431183 3.416720 6.586273 2.161922 7.717919 2.194948 7.586890 1.094766 8.140107 4.878739 7.367162 4.353998 6.422383 2.510959 8.358526 2.553393 8.150269 0.000000 7.031448 5.625582 6.089462 3.891430 6.624390 3.457777 5.879967 5.367844 6.431074 4.661660 6.586496 3.416723 7.717857 2.161920 7.587045 2.194954 8.140139 1.094765 7.366928 4.878812 6.422678 4.354001 8.358378 2.510970 8.150461 2.553404 9.069961 0.000000 C14H10N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228.16199999999986 AuxInfo=1/0/N:17,18,15,16,13,14,11,12,9,10,5,6,8,7,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:28O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s3;s4;s1s3;s2s4;s5s8;s6s7;s3;s4;s5;s6;s11;s12;s13s15;s14s16;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6940351 0.3460715 0.3264251 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8256 NPrTT= 43186 LenC2= 7646 LenP2D= 25908. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 1.17D-03 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 195 195 195 195 195 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -797.975453066437 -797.961978749147 0.013474317290 -798.104026663192 -0.142047914045 -795.799735005740 2.304291657452 -798.162370747302 -2.362635741562 -798.292442075955 -0.130071328653 -798.357284324954 -0.064842248999 -798.363469036715 -0.006184711761 -798.363993638985 -0.000524602270 -798.364076560362 -0.000082921378 -798.364090399264 -0.000013838902 -798.364091755657 -0.000001356392 -798.363954687023 0.000137068634 -798.363953902959 0.000000784064 -798.363954992544 -0.000001089585 -798.363955229837 -0.000000237293 -798.363955320520 -0.000000090683 -798.363955323245 -0.000000002726 -798.363955323409 -0.000000000164 -798.363955323450 -0.000000000041 -798.363955323478 -0.000000000028 -798.363955323 21 7.945501097413e+02 -4.343890385660e+03 1.509079388974e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=206216584. IVT= 141334 IEndB= 141334 NGot= 402653184 MDV= 200496801 LenX= 200496801 LenY= 200456360 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652700 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=206083688. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 9.83D-15 1.15D-09 XBig12= 1.16D+03 1.81D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 9.83D-15 1.15D-09 XBig12= 4.94D+02 5.66D+00. 84 vectors produced by pass 2 Test12= 9.83D-15 1.15D-09 XBig12= 2.86D+00 2.16D-01. 84 vectors produced by pass 3 Test12= 9.83D-15 1.15D-09 XBig12= 2.61D-03 4.86D-03. 71 vectors produced by pass 4 Test12= 9.83D-15 1.15D-09 XBig12= 7.99D-07 8.58D-05. 14 vectors produced by pass 5 Test12= 9.83D-15 1.15D-09 XBig12= 5.57D-11 6.30D-07. 3 vectors produced by pass 6 Test12= 9.83D-15 1.15D-09 XBig12= 4.90D-15 6.74D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 424 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 189.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 248.530 -12.053 171.440 0.001 -0.002 149.013 604.622 -129.707 438.194 0.009 -0.003 374.718 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1893.600S Mon Mar 5 23:03:12 2018 -18.74479 -18.74479 -14.07597 -14.07597 -10.00574 -10.00574 -9.98143 -9.98142 -9.97199 -9.97199 -9.94344 -9.94344 -9.93427 -9.93427 -9.93295 -9.93295 -9.90049 -9.90048 -0.95901 -0.95440 -0.90489 -0.90075 -0.76354 -0.76255 -0.74705 -0.74671 -0.67679 -0.66935 -0.61981 -0.60337 -0.60173 -0.58359 -0.55705 -0.51591 -0.49285 -0.47572 -0.47039 -0.46634 -0.44704 -0.44055 -0.42602 -0.42138 -0.41747 -0.38788 -0.38531 -0.38057 -0.36565 -0.35791 -0.35552 -0.35168 -0.34515 -0.33973 -0.33091 -0.32472 -0.28977 -0.28105 -0.27722 -0.26916 -0.22335 -0.21577 -0.18158 -0.18080 -0.10364 -0.09196 -0.07219 -0.06951 -0.00433 0.00099 0.03895 0.05150 0.06812 0.08060 0.10093 0.10125 0.10488 0.10861 0.11798 0.11901 0.12055 0.12896 0.14253 0.15171 0.16751 0.17118 0.17732 0.18565 0.19597 0.19901 0.21004 0.21089 0.23047 0.23550 0.24078 0.24246 0.25819 0.27287 0.28250 0.29593 0.29772 0.29814 0.31134 0.31408 0.32020 0.32594 0.33046 0.33985 0.34444 0.35201 0.35288 0.36413 0.36714 0.36767 0.37128 0.38347 0.39304 0.39758 0.41622 0.42085 0.42692 0.43473 0.43502 0.44448 0.45019 0.45628 0.46350 0.47944 0.50797 0.51079 0.52693 0.52955 0.53302 0.54228 0.56012 0.57435 0.58153 0.60038 0.60234 0.60372 0.61383 0.63698 0.64792 0.66906 0.66916 0.75329 0.76235 0.77772 0.79108 0.79696 0.81166 0.82520 0.84218 0.86634 0.87325 0.88810 0.88965 0.89125 0.90735 0.92761 0.93048 0.95571 0.97001 0.97298 0.99979 1.01398 1.02977 1.05620 1.07088 1.10930 1.12788 1.14247 1.16598 1.17535 1.24532 1.26251 1.31459 1.32566 1.38672 1.40720 1.43737 1.44591 1.71256 1.72051 22.25124 22.37162 22.43481 22.43612 22.47579 22.49150 22.54049 22.54558 22.61502 22.61858 22.69644 22.70162 22.71767 22.72727 31.47941 31.48570 41.55951 41.56206 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O N N C C C C C C C C C C C C C C H H H H H H H H H H -0.199377 -0.199477 -0.268382 -0.268392 0.481374 0.481356 0.117962 0.118134 -0.468334 -0.468314 -0.182638 -0.182669 -0.334423 -0.334421 -0.203223 -0.203223 -0.192961 -0.192966 0.252724 0.252718 0.264335 0.264355 0.250145 0.250147 0.239416 0.239419 0.243358 0.243359 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O N N C C C C C C C C C C C C C C -0.199377 -0.199477 -0.268382 -0.268392 0.481374 0.481356 0.117962 0.118134 -0.215610 -0.215596 0.081696 0.081686 -0.084278 -0.084274 0.036194 0.036195 0.050397 0.050393 0.00000 4.32197998e-06 -1.64917595e-04 -2.89593011e+00 2.48530388e+02 -1.20532633e+01 1.71440346e+02 9.15170565e-04 -1.89726248e-03 1.49013308e+02 -9.3100 -2.3140 0.0002 0.0006 0.0006 11.5289 42.3769 72.9808 92.2629 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 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